USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 148 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ -129:sc= 0.553 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0606 USER MOD Single : A 30 ASN : amide:sc= 0.014 K(o=0.014,f=-2.1) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 156 N LYS A 13 3.589 -7.696 5.052 1.00 0.00 N ATOM 157 CA LYS A 13 2.343 -8.466 4.923 1.00 0.00 C ATOM 158 C LYS A 13 2.241 -9.071 3.518 1.00 0.00 C ATOM 159 O LYS A 13 2.102 -8.336 2.536 1.00 0.00 O ATOM 160 CB LYS A 13 1.135 -7.567 5.249 1.00 0.00 C ATOM 161 CG LYS A 13 -0.186 -8.348 5.162 1.00 0.00 C ATOM 162 CD LYS A 13 -1.431 -7.486 5.384 1.00 0.00 C ATOM 163 CE LYS A 13 -1.550 -6.944 6.814 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.869 -6.290 7.021 1.00 0.00 N ATOM 0 HA LYS A 13 2.347 -9.290 5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.248 -7.152 6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.108 -6.726 4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.253 -8.821 4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.173 -9.148 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.413 -6.649 4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.318 -8.075 5.152 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.426 -7.758 7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.750 -6.229 7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.727 -5.342 7.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.363 -6.208 6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.441 -6.862 7.675 1.00 0.00 H new ATOM 178 N LYS A 14 2.321 -10.401 3.409 1.00 0.00 N ATOM 179 CA LYS A 14 1.991 -11.129 2.177 1.00 0.00 C ATOM 180 C LYS A 14 0.483 -11.032 1.914 1.00 0.00 C ATOM 181 O LYS A 14 -0.321 -11.056 2.847 1.00 0.00 O ATOM 182 CB LYS A 14 2.474 -12.590 2.234 1.00 0.00 C ATOM 183 CG LYS A 14 1.833 -13.443 3.345 1.00 0.00 C ATOM 184 CD LYS A 14 2.432 -14.854 3.366 1.00 0.00 C ATOM 185 CE LYS A 14 1.780 -15.682 4.480 1.00 0.00 C ATOM 186 NZ LYS A 14 2.337 -17.058 4.538 1.00 0.00 N ATOM 0 H LYS A 14 2.617 -11.006 4.175 1.00 0.00 H new ATOM 0 HA LYS A 14 2.518 -10.667 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.272 -13.062 1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.555 -12.595 2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.987 -12.964 4.312 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.756 -13.503 3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.276 -15.339 2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.509 -14.799 3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.933 -15.187 5.439 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.704 -15.731 4.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.873 -17.589 5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.169 -17.539 3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.360 -17.011 4.721 1.00 0.00 H new ATOM 200 N CYS A 15 0.105 -10.914 0.651 1.00 0.00 N ATOM 201 CA CYS A 15 -1.279 -10.659 0.223 1.00 0.00 C ATOM 202 C CYS A 15 -1.684 -11.420 -1.048 1.00 0.00 C ATOM 203 O CYS A 15 -0.843 -11.968 -1.769 1.00 0.00 O ATOM 204 CB CYS A 15 -1.450 -9.146 0.034 1.00 0.00 C ATOM 205 SG CYS A 15 -0.296 -8.411 -1.155 1.00 0.00 S ATOM 0 H CYS A 15 0.758 -10.993 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.945 -11.033 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.470 -8.945 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.323 -8.654 0.998 1.00 0.00 H new ATOM 210 N ARG A 16 -2.990 -11.421 -1.341 1.00 0.00 N ATOM 211 CA ARG A 16 -3.629 -11.915 -2.574 1.00 0.00 C ATOM 212 C ARG A 16 -4.453 -10.833 -3.291 1.00 0.00 C ATOM 213 O ARG A 16 -4.691 -10.967 -4.493 1.00 0.00 O ATOM 214 CB ARG A 16 -4.527 -13.129 -2.254 1.00 0.00 C ATOM 215 CG ARG A 16 -3.842 -14.383 -1.675 1.00 0.00 C ATOM 216 CD ARG A 16 -2.931 -15.133 -2.661 1.00 0.00 C ATOM 217 NE ARG A 16 -1.636 -14.457 -2.821 1.00 0.00 N ATOM 218 CZ ARG A 16 -0.607 -14.795 -3.569 1.00 0.00 C ATOM 219 NH1 ARG A 16 -0.605 -15.858 -4.322 1.00 0.00 N ATOM 220 NH2 ARG A 16 0.452 -14.040 -3.561 1.00 0.00 N ATOM 0 H ARG A 16 -3.676 -11.053 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.827 -12.211 -3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.292 -12.806 -1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.042 -13.419 -3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.251 -14.089 -0.808 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.611 -15.069 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.770 -16.151 -2.306 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.425 -15.208 -3.630 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.518 -13.604 -2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.423 -16.466 -4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.215 -16.082 -4.886 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.476 -13.201 -2.981 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.259 -14.287 -4.134 1.00 0.00 H new ATOM 234 N ARG A 17 -4.874 -9.765 -2.593 1.00 0.00 N ATOM 235 CA ARG A 17 -5.630 -8.622 -3.153 1.00 0.00 C ATOM 236 C ARG A 17 -5.306 -7.324 -2.413 1.00 0.00 C ATOM 237 O ARG A 17 -4.733 -7.350 -1.331 1.00 0.00 O ATOM 238 CB ARG A 17 -7.154 -8.905 -3.150 1.00 0.00 C ATOM 239 CG ARG A 17 -7.760 -9.213 -1.769 1.00 0.00 C ATOM 240 CD ARG A 17 -7.761 -10.713 -1.436 1.00 0.00 C ATOM 241 NE ARG A 17 -7.624 -10.926 0.013 1.00 0.00 N ATOM 242 CZ ARG A 17 -8.548 -11.232 0.905 1.00 0.00 C ATOM 243 NH1 ARG A 17 -9.787 -11.483 0.585 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.226 -11.274 2.161 1.00 0.00 N ATOM 0 H ARG A 17 -4.695 -9.666 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.317 -8.495 -4.190 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.669 -8.041 -3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.352 -9.748 -3.812 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.198 -8.677 -1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.783 -8.838 -1.735 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.686 -11.168 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.943 -11.207 -1.960 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.679 -10.822 0.382 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.079 -11.447 -0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.464 -11.715 1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.269 -11.072 2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.930 -11.509 2.860 1.00 0.00 H new ATOM 258 N ASP A 18 -5.711 -6.177 -2.954 1.00 0.00 N ATOM 259 CA ASP A 18 -5.438 -4.867 -2.338 1.00 0.00 C ATOM 260 C ASP A 18 -6.164 -4.685 -0.990 1.00 0.00 C ATOM 261 O ASP A 18 -5.719 -3.912 -0.141 1.00 0.00 O ATOM 262 CB ASP A 18 -5.819 -3.734 -3.300 1.00 0.00 C ATOM 263 CG ASP A 18 -5.143 -3.873 -4.671 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.905 -4.049 -4.708 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.851 -3.813 -5.706 1.00 0.00 O ATOM 0 H ASP A 18 -6.235 -6.122 -3.827 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.368 -4.828 -2.136 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.901 -3.722 -3.432 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.542 -2.777 -2.857 1.00 0.00 H new ATOM 270 N SER A 19 -7.244 -5.444 -0.768 1.00 0.00 N ATOM 271 CA SER A 19 -8.037 -5.473 0.473 1.00 0.00 C ATOM 272 C SER A 19 -7.270 -6.049 1.673 1.00 0.00 C ATOM 273 O SER A 19 -7.639 -5.803 2.823 1.00 0.00 O ATOM 274 CB SER A 19 -9.308 -6.312 0.271 1.00 0.00 C ATOM 275 OG SER A 19 -10.014 -5.921 -0.900 1.00 0.00 O ATOM 0 H SER A 19 -7.607 -6.082 -1.476 1.00 0.00 H new ATOM 0 HA SER A 19 -8.279 -4.434 0.695 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.041 -7.366 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.957 -6.205 1.140 1.00 0.00 H new ATOM 0 HG SER A 19 -10.816 -6.476 -0.999 1.00 0.00 H new ATOM 281 N ASP A 20 -6.192 -6.796 1.420 1.00 0.00 N ATOM 282 CA ASP A 20 -5.254 -7.281 2.443 1.00 0.00 C ATOM 283 C ASP A 20 -4.420 -6.146 3.069 1.00 0.00 C ATOM 284 O ASP A 20 -4.045 -6.221 4.240 1.00 0.00 O ATOM 285 CB ASP A 20 -4.306 -8.302 1.791 1.00 0.00 C ATOM 286 CG ASP A 20 -4.992 -9.630 1.456 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.679 -10.206 2.330 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.842 -10.120 0.314 1.00 0.00 O ATOM 0 H ASP A 20 -5.939 -7.089 0.476 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.838 -7.733 3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.892 -7.873 0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.469 -8.492 2.462 1.00 0.00 H new ATOM 293 N CYS A 21 -4.130 -5.090 2.302 1.00 0.00 N ATOM 294 CA CYS A 21 -3.161 -4.052 2.654 1.00 0.00 C ATOM 295 C CYS A 21 -3.792 -2.792 3.298 1.00 0.00 C ATOM 296 O CYS A 21 -4.949 -2.461 3.010 1.00 0.00 O ATOM 297 CB CYS A 21 -2.389 -3.704 1.376 1.00 0.00 C ATOM 298 SG CYS A 21 -1.574 -5.117 0.583 1.00 0.00 S ATOM 0 H CYS A 21 -4.574 -4.931 1.398 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.497 -4.440 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.077 -3.250 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.636 -2.953 1.614 1.00 0.00 H new ATOM 303 N PRO A 22 -3.047 -2.061 4.155 1.00 0.00 N ATOM 304 CA PRO A 22 -3.538 -0.855 4.830 1.00 0.00 C ATOM 305 C PRO A 22 -3.500 0.397 3.933 1.00 0.00 C ATOM 306 O PRO A 22 -2.729 0.470 2.975 1.00 0.00 O ATOM 307 CB PRO A 22 -2.613 -0.689 6.040 1.00 0.00 C ATOM 308 CG PRO A 22 -1.277 -1.224 5.528 1.00 0.00 C ATOM 309 CD PRO A 22 -1.699 -2.378 4.620 1.00 0.00 C ATOM 0 HA PRO A 22 -4.587 -0.963 5.105 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.538 0.353 6.351 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.970 -1.253 6.901 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.719 -0.463 4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.638 -1.564 6.343 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.012 -2.483 3.780 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.687 -3.324 5.162 1.00 0.00 H new ATOM 317 N GLY A 23 -4.289 1.410 4.307 1.00 0.00 N ATOM 318 CA GLY A 23 -4.400 2.764 3.736 1.00 0.00 C ATOM 319 C GLY A 23 -3.953 2.947 2.276 1.00 0.00 C ATOM 320 O GLY A 23 -4.727 2.699 1.348 1.00 0.00 O ATOM 0 H GLY A 23 -4.929 1.295 5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.440 3.080 3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.814 3.442 4.357 1.00 0.00 H new ATOM 324 N ALA A 24 -2.719 3.424 2.081 1.00 0.00 N ATOM 325 CA ALA A 24 -2.158 3.806 0.778 1.00 0.00 C ATOM 326 C ALA A 24 -1.392 2.678 0.051 1.00 0.00 C ATOM 327 O ALA A 24 -0.939 2.869 -1.083 1.00 0.00 O ATOM 328 CB ALA A 24 -1.261 5.028 0.999 1.00 0.00 C ATOM 0 H ALA A 24 -2.062 3.560 2.849 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.990 4.035 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.828 5.338 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.854 5.845 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.463 4.772 1.695 1.00 0.00 H new ATOM 334 N CYS A 25 -1.222 1.505 0.673 1.00 0.00 N ATOM 335 CA CYS A 25 -0.674 0.334 -0.002 1.00 0.00 C ATOM 336 C CYS A 25 -1.663 -0.304 -1.000 1.00 0.00 C ATOM 337 O CYS A 25 -2.882 -0.127 -0.941 1.00 0.00 O ATOM 338 CB CYS A 25 -0.222 -0.745 1.002 1.00 0.00 C ATOM 339 SG CYS A 25 1.396 -0.656 1.803 1.00 0.00 S ATOM 0 H CYS A 25 -1.460 1.347 1.652 1.00 0.00 H new ATOM 0 HA CYS A 25 0.187 0.704 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.969 -0.775 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.269 -1.703 0.483 1.00 0.00 H new ATOM 0 HG CYS A 25 1.541 -1.672 2.602 1.00 0.00 H new ATOM 344 N ILE A 26 -1.089 -1.129 -1.868 1.00 0.00 N ATOM 345 CA ILE A 26 -1.702 -2.087 -2.795 1.00 0.00 C ATOM 346 C ILE A 26 -1.001 -3.440 -2.617 1.00 0.00 C ATOM 347 O ILE A 26 0.088 -3.504 -2.037 1.00 0.00 O ATOM 348 CB ILE A 26 -1.567 -1.605 -4.258 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.095 -1.313 -4.639 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.480 -0.388 -4.490 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.161 -1.278 -6.150 1.00 0.00 C ATOM 0 H ILE A 26 -0.073 -1.149 -1.952 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.766 -2.178 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.892 -2.408 -4.919 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.198 -0.355 -4.209 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.544 -2.073 -4.190 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.382 -0.051 -5.522 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.516 -0.668 -4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.190 0.418 -3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.214 -1.068 -6.336 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.099 -2.243 -6.586 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.450 -0.498 -6.605 1.00 0.00 H new ATOM 363 N CYS A 27 -1.579 -4.517 -3.142 1.00 0.00 N ATOM 364 CA CYS A 27 -0.897 -5.802 -3.244 1.00 0.00 C ATOM 365 C CYS A 27 -0.033 -5.808 -4.515 1.00 0.00 C ATOM 366 O CYS A 27 -0.540 -5.898 -5.637 1.00 0.00 O ATOM 367 CB CYS A 27 -1.917 -6.939 -3.197 1.00 0.00 C ATOM 368 SG CYS A 27 -1.178 -8.576 -2.983 1.00 0.00 S ATOM 0 H CYS A 27 -2.531 -4.523 -3.508 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.229 -5.957 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.614 -6.756 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.498 -6.931 -4.119 1.00 0.00 H new ATOM 373 N ARG A 28 1.277 -5.612 -4.335 1.00 0.00 N ATOM 374 CA ARG A 28 2.291 -5.488 -5.391 1.00 0.00 C ATOM 375 C ARG A 28 2.456 -6.809 -6.164 1.00 0.00 C ATOM 376 O ARG A 28 1.969 -7.868 -5.758 1.00 0.00 O ATOM 377 CB ARG A 28 3.632 -5.055 -4.754 1.00 0.00 C ATOM 378 CG ARG A 28 3.594 -3.730 -3.969 1.00 0.00 C ATOM 379 CD ARG A 28 3.429 -2.490 -4.855 1.00 0.00 C ATOM 380 NE ARG A 28 4.617 -2.258 -5.704 1.00 0.00 N ATOM 381 CZ ARG A 28 4.704 -2.264 -7.024 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.674 -2.461 -7.800 1.00 0.00 N ATOM 383 NH2 ARG A 28 5.853 -2.077 -7.602 1.00 0.00 N ATOM 0 H ARG A 28 1.681 -5.531 -3.402 1.00 0.00 H new ATOM 0 HA ARG A 28 1.967 -4.733 -6.107 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.968 -5.846 -4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.379 -4.969 -5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.772 -3.766 -3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.514 -3.633 -3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.549 -2.610 -5.487 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.255 -1.616 -4.228 1.00 0.00 H new ATOM 0 HE ARG A 28 5.486 -2.068 -5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.752 -2.619 -7.393 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.791 -2.457 -8.813 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.689 -1.925 -7.038 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.919 -2.082 -8.620 1.00 0.00 H new ATOM 397 N GLY A 29 3.202 -6.757 -7.265 1.00 0.00 N ATOM 398 CA GLY A 29 3.380 -7.872 -8.211 1.00 0.00 C ATOM 399 C GLY A 29 4.180 -9.057 -7.653 1.00 0.00 C ATOM 400 O GLY A 29 4.096 -10.168 -8.181 1.00 0.00 O ATOM 0 H GLY A 29 3.716 -5.919 -7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.398 -8.227 -8.523 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.882 -7.498 -9.103 1.00 0.00 H new ATOM 404 N ASN A 30 4.927 -8.836 -6.566 1.00 0.00 N ATOM 405 CA ASN A 30 5.645 -9.870 -5.809 1.00 0.00 C ATOM 406 C ASN A 30 4.768 -10.640 -4.790 1.00 0.00 C ATOM 407 O ASN A 30 5.255 -11.581 -4.160 1.00 0.00 O ATOM 408 CB ASN A 30 6.876 -9.232 -5.133 1.00 0.00 C ATOM 409 CG ASN A 30 6.553 -8.389 -3.908 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.463 -7.859 -3.747 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.489 -8.239 -3.001 1.00 0.00 N ATOM 0 H ASN A 30 5.053 -7.902 -6.175 1.00 0.00 H new ATOM 0 HA ASN A 30 5.960 -10.632 -6.522 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.567 -10.023 -4.843 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.394 -8.609 -5.862 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.306 -7.682 -2.166 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.400 -8.679 -3.131 1.00 0.00 H new ATOM 418 N GLY A 31 3.495 -10.258 -4.608 1.00 0.00 N ATOM 419 CA GLY A 31 2.562 -10.903 -3.672 1.00 0.00 C ATOM 420 C GLY A 31 2.611 -10.367 -2.233 1.00 0.00 C ATOM 421 O GLY A 31 2.189 -11.066 -1.312 1.00 0.00 O ATOM 0 H GLY A 31 3.078 -9.478 -5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.548 -10.784 -4.054 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.772 -11.972 -3.653 1.00 0.00 H new ATOM 425 N TYR A 32 3.123 -9.151 -2.022 1.00 0.00 N ATOM 426 CA TYR A 32 3.190 -8.458 -0.727 1.00 0.00 C ATOM 427 C TYR A 32 2.676 -7.011 -0.827 1.00 0.00 C ATOM 428 O TYR A 32 2.585 -6.438 -1.914 1.00 0.00 O ATOM 429 CB TYR A 32 4.639 -8.458 -0.226 1.00 0.00 C ATOM 430 CG TYR A 32 5.163 -9.751 0.374 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.584 -10.811 -0.451 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.305 -9.853 1.769 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.139 -11.974 0.121 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.887 -10.995 2.346 1.00 0.00 C ATOM 435 CZ TYR A 32 6.300 -12.065 1.522 1.00 0.00 C ATOM 436 OH TYR A 32 6.848 -13.178 2.083 1.00 0.00 O ATOM 0 H TYR A 32 3.520 -8.597 -2.780 1.00 0.00 H new ATOM 0 HA TYR A 32 2.548 -8.990 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.285 -8.186 -1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.738 -7.673 0.523 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.482 -10.733 -1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.964 -9.047 2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.441 -12.795 -0.512 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.018 -11.054 3.416 1.00 0.00 H new ATOM 0 HH TYR A 32 6.884 -13.070 3.056 1.00 0.00 H new ATOM 446 N CYS A 33 2.340 -6.404 0.311 1.00 0.00 N ATOM 447 CA CYS A 33 1.882 -5.016 0.371 1.00 0.00 C ATOM 448 C CYS A 33 3.014 -3.996 0.112 1.00 0.00 C ATOM 449 O CYS A 33 4.156 -4.185 0.538 1.00 0.00 O ATOM 450 CB CYS A 33 1.221 -4.778 1.733 1.00 0.00 C ATOM 451 SG CYS A 33 -0.268 -5.778 2.002 1.00 0.00 S ATOM 0 H CYS A 33 2.378 -6.863 1.221 1.00 0.00 H new ATOM 0 HA CYS A 33 1.159 -4.859 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.942 -4.996 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.961 -3.723 1.822 1.00 0.00 H new ATOM 456 N GLY A 34 2.682 -2.876 -0.540 1.00 0.00 N ATOM 457 CA GLY A 34 3.565 -1.713 -0.734 1.00 0.00 C ATOM 458 C GLY A 34 2.814 -0.510 -1.318 1.00 0.00 C ATOM 459 O GLY A 34 1.739 -0.684 -1.890 1.00 0.00 O ATOM 0 H GLY A 34 1.762 -2.747 -0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.010 -1.433 0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.384 -1.987 -1.400 1.00 0.00 H new